ChemSpider 2D Image | 2,2',4,6-PCB | C12H6Cl4

2,2',4,6-PCB

  • Molecular FormulaC12H6Cl4
  • Average mass291.988 Da
  • Monoisotopic mass289.922363 Da
  • ChemSpider ID40191

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,1'-Biphenyl, 2,2',4,6-tetrachloro- [ACD/Index Name]
2,2',4,6-PCB
2,2',4,6-Tetrachlorbiphenyl [German] [ACD/IUPAC Name]
2,2',4,6-Tetrachloro-1,1'-biphenyl
2,2',4,6-Tetrachlorobiphenyl [ACD/IUPAC Name]
2,2',4,6-Tétrachlorobiphényle [French] [ACD/IUPAC Name]
62796-65-0 [RN]
1,1'-Biphenyl, 2,3,4,4'-tetrachloro- [ACD/Index Name]
1,2,3-trichloro-4-(4-chlorophenyl)benzene
1,3,5-trichloro-2-(2-chlorophenyl)benzene
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PCB 50 [DBID]
PD736T0W8F [DBID]
C14361 [DBID]
CHEBI:34218 [DBID]
UNII:PD736T0W8F [DBID]
UNII-PD736T0W8F [DBID]
UNII-Z34ZC2K7Q0 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D0439
  • Gas Chromatography

    • Retention Index (Kovats):

      2087 (estimated with error: 72) NIST Spectra mainlib_80831, replib_326696

    • Retention Index (Normal Alkane):

      1850 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) => 15C/min =>180C(10min) => 5C/min =>280C(10min); CAS no: 62796650; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Popp, P.; Keil, P.; Montero, L.; Ruckert, M., Optimized method for the determination of 25 polychlorinated biphenyls in water samples using stir bar sorptive extraction followed by thermodesorption-gas chromatography/mass spectrometry, J. Chromatogr. A, 1071, 2005, 155-162.) NIST Spectra nist ri
      1854.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 75 0C (2 min) ^ 15 0C/min -> 150 0C ^ 1.2 0C/min -> 300 0C; CAS no: 62796650; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1831 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 70 0C (2 min) ^ 10 0C/min (6 min) ^ 2 0C/min -> 250 0C; CAS no: 62796650; Active phase: Apolane; Carrier gas: He; Data type: Normal alkane RI; Authors: Bush, B.; Murphy, M.J.; Connor, S.; Snow, J.; Barnard, E., Improvements in Glass Capillary Gas Chromatographic Polychlorobiphenyl Analysis, J. Chromatogr. Sci., 23, 1985, 509-515.) NIST Spectra nist ri
      1835 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 70 0C (2 min) ^ 10 0C/min (6 min) ^ 2 0C/min -> 250 0C; CAS no: 62796650; Active phase: Apolane; Carrier gas: He; Data type: Normal alkane RI; Authors: Bush, B.; Murphy, M.J.; Connor, S.; Snow, J.; Barnard, E., Improvements in Glass Capillary Gas Chromatographic Polychlorobiphenyl Analysis, J. Chromatogr. Sci., 23, 1985, 509-515.) NIST Spectra nist ri
      1872 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 40 m; Column type: Capillary; CAS no: 62796650; Active phase: Apiezon L; Carrier gas: H2; Data type: Normal alkane RI; Authors: Ballschmiter, K.; Zell, M., Analysis of polychlorinated biphenyls (PCB) by glass capillary gas chromatography, Fresenius Z. Anal. Chem., 302, 1980, 20-31.) NIST Spectra nist ri
      1873 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 40 m; Column type: Capillary; Start T: 180 C; CAS no: 62796650; Active phase: Apiezon L; Carrier gas: H2; Data type: Normal alkane RI; Authors: Ballschmiter, K.; Zell, M., Analysis of polychlorinated biphenyls (PCB) by glass capillary gas chromatography, Fresenius Z. Anal. Chem., 302, 1980, 20-31.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 328.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 149.9±23.9 °C
Index of Refraction: 1.612
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17697.54
ACD/KOC (pH 5.5): 38215.80
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17697.54
ACD/KOC (pH 7.4): 38215.80
Polar Surface Area: 0 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 202.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-006  (Modified Grain method)
    Subcooled liquid VP: 7.84E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05316
       log Kow used: 6.34 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0654 mg/L (25 deg C)
        Exper. Ref:  PATIL,GS (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032245 mg/L
    Wat Sol (Exper. database match) =  0.07
       Exper. Ref:  PATIL,GS (1991)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-004  atm-m3/mole
   Group Method:   2.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.107E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -2.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1211
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7275  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7651  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0825
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3456
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0105 Pa (7.84E-005 mm Hg)
  Log Koa (Koawin est  ): 8.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  0.000105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0224 
       Octanol/air (Koa) model:  0.00835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8265 E-12 cm3/molecule-sec
      Half-Life =    12.941 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.575E+004
      Log Koc:  4.660 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.798 (BCF = 6.28e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6.23  hours
    Half-Life from Model Lake :      211.2  hours   (8.802 days)

 Removal In Wastewater Treatment:
    Total removal:              93.18  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.326           311          1000       
   Water     1.09            4.32e+003    1000       
   Soil      46.9            8.64e+003    1000       
   Sediment  51.7            3.89e+004    0          
     Persistence Time: 9.12e+003 hr

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